CID 9970687

Panaquinquecol 7

Structural Information

Molecular Formula
C17H24O3
SMILES
CCCCCCCC1C(O1)CC#CC#CC(=O)CCO
InChI
InChI=1S/C17H24O3/c1-2-3-4-5-8-11-16-17(20-16)12-9-6-7-10-15(19)13-14-18/h16-18H,2-5,8,11-14H2,1H3
InChIKey
XEUPFPHHPCQXFV-UHFFFAOYSA-N
Compound name
8-(3-heptyloxiran-2-yl)-1-hydroxyocta-4,6-diyn-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

276.17255 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17983 156.3
[M+Na]+ 299.16177 172.1
[M-H]- 275.16527 161.4
[M+NH4]+ 294.20637 165.9
[M+K]+ 315.13571 163.8
[M+H-H2O]+ 259.16981 146.1
[M+HCOO]- 321.17075 166.3
[M+CH3COO]- 335.18640 220.3
[M+Na-2H]- 297.14722 159.1
[M]+ 276.17200 155.9
[M]- 276.17310 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.